[(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate

C13H18O3 — CID 102408747

IUPAC[(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate
SMILESCC(=O)OC1=C[C@H]2C(=CC1)CCC[C@]2(C)O
InChIInChI=1S/C13H18O3/c1-9(14)16-11-6-5-10-4-3-7-13(2,15)12(10)8-11/h5,8,12,15H,3-4,6-7H2,1-2H3/t12-,13-/m0/s1
InChIKeyKZCZPLTWCIONDP-STQMWFEESA-N
MW222.28 g/mol
LogP2.31
Rot. Bonds1

About [(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate

[(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate (PubChem CID 102408747) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate
PubChem CID102408747
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate
SMILESCC(=O)OC1=C[C@H]2C(=CC1)CCC[C@]2(C)O
InChIInChI=1S/C13H18O3/c1-9(14)16-11-6-5-10-4-3-7-13(2,15)12(10)8-11/h5,8,12,15H,3-4,6-7H2,1-2H3/t12-,13-/m0/s1
InChIKeyKZCZPLTWCIONDP-STQMWFEESA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyclopenten-1-yl acetate
CID 4640893
(3-methylcycloocten-1-yl) acetate
CID 73165739
(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
CID 59051389
(4-oxocyclohexen-1-yl) acetate
CID 175199899
(3-oxocyclohexen-1-yl) acetate
CID 2755443
[(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 10262476
[(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate
CID 23266000
[3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate
CID 14060582
(3-tert-butylcyclohexen-1-yl) acetate
CID 12692083
(12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate
CID 10592261
[(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate
CID 11074921
2,3-dihydroxy-3-methylcyclohexan-1-one
CID 85393180

Frequently Asked Questions

What is the IUPAC name of [(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate?
The IUPAC name of [(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate (CID 102408747) is [(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate?
The canonical SMILES for [(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate is CC(=O)OC1=C[C@H]2C(=CC1)CCC[C@]2(C)O.
What is the InChIKey of [(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate?
The InChIKey is KZCZPLTWCIONDP-STQMWFEESA-N. The full InChI is InChI=1S/C13H18O3/c1-9(14)16-11-6-5-10-4-3-7-13(2,15)12(10)8-11/h5,8,12,15H,3-4,6-7H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of [(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate?
[(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate has a molecular weight of 222.28 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate is sourced from PubChem (CID 102408747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).